oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

C28H24FIN2O4 — CID 59696285

IUPACoxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
SMILESO=C(OC1CCOCC1)c1nc(I)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C28H24FIN2O4/c29-21-8-6-18(7-9-21)14-20-15-23-24(31-16-20)26(35-17-19-4-2-1-3-5-19)25(32-27(23)30)28(33)36-22-10-12-34-13-11-22/h1-9,15-16,22H,10-14,17H2
InChIKeyDPDUAZWQAKSSFL-UHFFFAOYSA-N
MW598.41 g/mol
LogP5.88
Rot. Bonds7

About oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (PubChem CID 59696285) has the molecular formula C28H24FIN2O4 and a molecular weight of 598.41 g/mol. Its IUPAC name is oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
PubChem CID59696285
Molecular FormulaC28H24FIN2O4
Molecular Weight598.41 g/mol
Exact Mass598.08
IUPAC Nameoxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
SMILESO=C(OC1CCOCC1)c1nc(I)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C28H24FIN2O4/c29-21-8-6-18(7-9-21)14-20-15-23-24(31-16-20)26(35-17-19-4-2-1-3-5-19)25(32-27(23)30)28(33)36-22-10-12-34-13-11-22/h1-9,15-16,22H,10-14,17H2
InChIKeyDPDUAZWQAKSSFL-UHFFFAOYSA-N
XLogP5.88
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.41
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The IUPAC name of oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (CID 59696285) is oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is O=C(OC1CCOCC1)c1nc(I)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.
What is the InChIKey of oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The InChIKey is DPDUAZWQAKSSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FIN2O4/c29-21-8-6-18(7-9-21)14-20-15-23-24(31-16-20)26(35-17-19-4-2-1-3-5-19)25(32-27(23)30)28(33)36-22-10-12-34-13-11-22/h1-9,15-16,22H,10-14,17H2.
What are the key properties of oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate has a molecular weight of 598.41 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 59696285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).